4u7w

The crystal structure of the terminal R domain from the myxalamid PKS-NRPS biosynthetic pathway

spinqualitylabelsall models 4u7w, resolution 1.90Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 4u7w is a 2 chain structure with sequence from Stigmatella aurantiaca. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Method: X-ray diffraction, Resolution 1.899Å Ligands: ACT, MSE, NDP Resources: FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT Function Q93TX2_STIAU Publication Abstract from PubMed The terminal reductase (R) domain from the non-ribosomal peptide synthetase (NRPS) module MxaA in Stigmatella aurantiaca Sga15 catalyzes a non-processive four-electron reduction to produce the myxalamide family of secondary metabolites. Despite widespread use in nature, a lack of structural and mechanistic information concerning reductive release from polyketide synthase (PKS) and NRPS assembly lines principally limits our ability to redesign R domains with altered or improved activity. Here we report crystal structures for MxaA R, both in the absence and, for the first time, in the presence of the NADPH cofactor. Molecular dynamics simulations were employed to provide a deeper understanding of this domain and further identify residues critical for structural integrity, substrate binding, and catalysis. Aggregate computational and structural findings provided a basis for mechanistic investigations and, in the process, delivered a rationally altered variant with improved activity toward highly reduced substrates. Comprehensive Structural and Biochemical Analysis of the Terminal Myxalamid Reductase Domain for the Engineered Production of Primary Alcohols.,Barajas JF, Phelan RM, Schaub AJ, Kliewer JT, Kelly PJ, Jackson DR, Luo R, Keasling JD, Tsai SC Chem Biol. 2015 Jul 29. pii: S1074-5521(15)00248-3. doi:, 10.1016/j.chembiol.2015.06.022. PMID:26235055 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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